CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109704 (10445)

Formula C₁₃H₁₃N₅O₂S

MW 303.34

InChIKey TVPOFBLINPBLST-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.1336

PSA 109.92

MR 86.3034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.30452

PM7_Total_Energy_ev -3469.54305

PM7_Electronic_Energy_ev -23991.1407

PM7_Dipole_Debye 8.78613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -1.737

PM7_COSMO_Area_square_ang 297.47

PM7_COSMO_Volue_cubic_ang 326.63

PM7_Electron_Affinity_ev 1.737

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -5.6955

PM7_Electronigativity_ev 5.6955

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 4.097350037893142

OPENEYE_Name (1~{R})-1-methyl-2,2-dioxo-7-(p-tolyl)pyrazino[2,3-c][1,2,6]thiadiazin-4-amine

SMILES c1cc(ccc1c2cnc3c(n2)N(S(=O)(=O)N=C3N)C)C

Canonical_SMILES CN1c2nc(cnc2C(=NS1(=O)=O)N)c1ccc(cc1)C

InChI 1/C13H13N5O2S/c1-8-3-5-9(6-4-8)10-7-15-11-12(14)17-21(19,20)18(2)13(11)16-10/h3-7H,1-2H3,(H2,14,17)/f/h14H2

InChI_3D 1S/C13H13N5O2S/c1-8-3-5-9(6-4-8)10-7-15-11-12(14)17-21(19,20)18(2)13(11)16-10/h3-7H,1-2H3,(H2,14,17)

AuxInfo 1/1/N:12,13,3,4,1,2,5,7,6,8,9,11,10,18,14,15,16,17,19,20,21/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;s7;;s5d9;s8d10;d11;s10s13;s11;;;s16s17d19d20;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s18;s18;/rC:-.8676,2.5031,0;-1.7306,.998,0;-1.7396,3.0031,0;-2.6026,1.498,0;;-.8675,1.5031,0;-2.6116,2.5031,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;-3.4791,3.0005,0;2.605,3.2609,0;.868,-.4978,0;.868,1.5138,0;3.4761,-.0036,0;2.6052,1.5109,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-.435,2.7538,0;-1.7284,.498,0;-1.7397,3.5031,0;-3.0342,1.2454,0;-.4327,-.2506,0;-3.2304,3.4342,0;-3.7278,2.5667,0;-3.9129,3.2492,0;2.105,3.2608,0;3.105,3.261,0;2.6049,3.7609,0;3.0322,-1.7544,0;2.1662,-1.752,0;

Duplicates CHEMBL109704

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109704.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109704.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109704.sdf

Formula	C₁₃H₁₃N₅O₂S
MW	303.34
InChIKey	TVPOFBLINPBLST-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.1336
PSA	109.92
MR	86.3034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.30452
PM7_Total_Energy_ev	-3469.54305
PM7_Electronic_Energy_ev	-23991.1407
PM7_Dipole_Debye	8.78613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-1.737
PM7_COSMO_Area_square_ang	297.47
PM7_COSMO_Volue_cubic_ang	326.63
PM7_Electron_Affinity_ev	1.737
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-5.6955
PM7_Electronigativity_ev	5.6955
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	4.097350037893142
OPENEYE_Name	(1~{R})-1-methyl-2,2-dioxo-7-(p-tolyl)pyrazino[2,3-c][1,2,6]thiadiazin-4-amine
SMILES	c1cc(ccc1c2cnc3c(n2)N(S(=O)(=O)N=C3N)C)C
Canonical_SMILES	CN1c2nc(cnc2C(=NS1(=O)=O)N)c1ccc(cc1)C
InChI	1/C13H13N5O2S/c1-8-3-5-9(6-4-8)10-7-15-11-12(14)17-21(19,20)18(2)13(11)16-10/h3-7H,1-2H3,(H2,14,17)/f/h14H2
InChI_3D	1S/C13H13N5O2S/c1-8-3-5-9(6-4-8)10-7-15-11-12(14)17-21(19,20)18(2)13(11)16-10/h3-7H,1-2H3,(H2,14,17)
AuxInfo	1/1/N:12,13,3,4,1,2,5,7,6,8,9,11,10,18,14,15,16,17,19,20,21/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;s7;;s5d9;s8d10;d11;s10s13;s11;;;s16s17d19d20;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s18;s18;/rC:-.8676,2.5031,0;-1.7306,.998,0;-1.7396,3.0031,0;-2.6026,1.498,0;;-.8675,1.5031,0;-2.6116,2.5031,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;-3.4791,3.0005,0;2.605,3.2609,0;.868,-.4978,0;.868,1.5138,0;3.4761,-.0036,0;2.6052,1.5109,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;-.435,2.7538,0;-1.7284,.498,0;-1.7397,3.5031,0;-3.0342,1.2454,0;-.4327,-.2506,0;-3.2304,3.4342,0;-3.7278,2.5667,0;-3.9129,3.2492,0;2.105,3.2608,0;3.105,3.261,0;2.6049,3.7609,0;3.0322,-1.7544,0;2.1662,-1.752,0;
Duplicates	CHEMBL109704
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109704.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109704.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109704.sdf